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56390-09-1 molecular structure
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(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

ChemBase ID: 866336
Molecular Formular: C27H30ClNO11
Molecular Mass: 579.9802
Monoisotopic Mass: 579.15073847
SMILES and InChIs

SMILES:
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl
Canonical SMILES:
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl
InChI:
InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22-,27-;/m0./s1
InChIKey:
MWWSFMDVAYGXBV-FGBSZODSSA-N

Cite this record

CBID:866336 http://www.chembase.cn/molecule-866336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride
IUPAC Traditional name
epirubicin hydrochloride
Synonyms
Epirubicin hydrochloride
盐酸表柔比星 盐酸表阿酶素
CAS Number
56390-09-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
T&W Pharma. TW000016 external link Add to cart
Data Source Data ID Price
T&W Pharma.
TW000016 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 206.07 Å2 Acid pKa 7.9960976 
H Acceptors 12  H Donor
LogD (pH = 5.5) -1.3113565  LogD (pH = 7.4) 0.096642464 
Log P 0.5269777  Molar Refractivity 134.5937 cm3
Polarizability 52.692078 Å3 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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